3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.8506 -1.9272 2.4545 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5859 -1.2507 1.7051 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9382 -1.0268 -1.6267 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 0.2885 -1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0287 2.0951 0.8401 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -1.0213 0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 3.0242 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 3.7904 0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5481 1.1486 -1.6781 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -0.2664 -0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9280 -1.6365 0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5148 0.7537 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0586 -0.4760 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9887 -2.7184 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5189 -1.4768 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 -0.9594 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4057 -0.1686 -1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6069 -1.0144 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 -1.1480 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 -0.3573 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 2.5349 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 -1.4694 2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 -0.8469 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8570 -0.5587 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0675 4.0440 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8058 0.0270 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1268 -0.7012 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 0.4696 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 -0.2587 -1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 0.3267 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5354 0.7799 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -2.0475 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 0.9224 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0378 0.4087 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 -2.3926 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -2.9693 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 -3.6417 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1232 1.2073 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7100 0.2064 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 -1.5286 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0347 -0.1246 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1031 1.9431 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 -1.5737 2.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7438 5.0019 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6266 0.1719 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -1.1586 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7486 0.9275 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5379 -0.3779 -2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 25 2 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 31 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzonitrile
4.2 InChl
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1
4.3 InChlKey
OPAHEYNNJWPQPX-RCDICMHDSA-N
4.4 Canonical SMILES
CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
4.5 lsomeric SMILES
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
